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5-Pyrazolecarboxylic acid
5-Pyrazolecarboxylic acid ID: API-44391
CAS:1621-91-6
Supplier:APIchem

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SMILES:OC(=O)c1[nH]ncc1	ChemMol.com
FORMULA: C4H4N2O2
MASS: 112.0868
EXACT MASS: 112.0272774
INTERATOMIC DISTANCES

              O   1      O   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   O   1    0.0000 
   O   2    1.7321     0.0000 
   N   3    2.6767     2.0886     0.0000 
   N   4    3.3317     3.0608     1.0000     0.0000 
   C   5    1.7320     1.7321     1.0000     1.6180     0.0000 
   C   6    2.0885     2.6767     1.6180     1.6180     0.9999     0.0000 
   C   7    3.0608     3.3318     1.6180     0.9999     1.6180     1.0000 
   C   8    1.0000     1.0000     1.7820     2.5876     1.0001     1.7821 
   H   9    1.9696     2.9537     2.2159     2.2159     1.4537     0.6200 
   H  10    2.9537     1.9696     0.6200     1.4537     1.4537     2.2159 
   H  11    3.5404     3.9407     2.2159     1.4537     2.2159     1.4537 
   H  12    0.6200     1.8397     3.1840     3.9055     2.2901     2.7084 

              C   7      C   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.5876     0.0000 
   H   9    1.4537     1.9763     0.0000 
   H  10    2.2159     1.9763     2.7973     0.0000 
   H  11    0.6200     3.1609     1.7288     2.7973     0.0000 
   H  12    3.6771     1.4158     2.5720     3.3853     4.1604     0.0000 




ATOMIC CHARGES
   O   1   -0.4760853863
   O   2   -0.2434261321
   N   3   -0.2708710277
   N   4   -0.1815862255
   C   5    0.1423912792
   C   6   -0.0101464187
   C   7    0.0499580045
   C   8    0.3547454831
   H   9    0.0656491817
   H  10    0.1891348799
   H  11    0.0847797765
   H  12    0.2954565855


BOND ANGLES
   8    1   12   C2   O3   HO    119.996
   4    3    5  Nar  Nar  Car    107.997
   4    3   10  Nar  Nar   HC    126.001
   5    3   10  Car  Nar   HC    126.001
   3    4    7  Nar  Nar  Car    108.001
   3    5    6  Nar  Car  Car    108.001
   3    5    8  Nar  Car   C2    125.995
   6    5    8  Car  Car   C2    126.004
   5    6    7  Car  Car  Car    108.000
   5    6    9  Car  Car   HC    126.002
   7    6    9  Car  Car   HC    125.997
   4    7    6  Nar  Car  Car    108.000
   4    7   11  Nar  Car   HC    126.002
   6    7   11  Car  Car   HC    125.997
   1    8    2   O3   C2   O2    120.005
   1    8    5   O3   C2  Car    119.992
   2    8    5   O2   C2  Car    120.004


TORSION ANGLES
  12    1    8    2      0.026
  12    1    8    5    179.974
   5    3    4    7      0.026
  10    3    4    7    179.974
   4    3    5    6      0.026
   4    3    5    8    179.974
  10    3    5    6    179.974
  10    3    5    8      0.026
   3    4    7    6      0.026
   3    4    7   11    179.974
   3    5    6    7      0.026
   3    5    6    9    179.974
   8    5    6    7    179.974
   8    5    6    9      0.026
   3    5    8    1    179.974
   3    5    8    2      0.026
   6    5    8    1      0.026
   6    5    8    2    179.974
   5    6    7    4      0.026
   5    6    7   11    179.974
   9    6    7    4    179.974
   9    6    7   11      0.026